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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Add a furthest-point-based reductor to the `similarity` recipe #208

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Note that this new function requires installation of https://github.com/nlesc-nano/CAT.

xref https://github.com/nlesc-nano/auto-FOX/issues/206.

codecov[bot] commented 3 years ago

Codecov Report

Merging #208 (07466a0) into master (e7f1118) will decrease coverage by 0.02%. The diff coverage is 88.88%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #208      +/-   ##
==========================================
- Coverage   76.08%   76.05%   -0.03%     
==========================================
  Files          60       60              
  Lines        6221     6236      +15     
  Branches     1047     1049       +2     
==========================================
+ Hits         4733     4743      +10     
- Misses       1222     1226       +4     
- Partials      266      267       +1
Impacted Files Coverage Δ
FOX/recipes/similarity.py 95.34% <88.23%> (-4.66%) :arrow_down:
FOX/recipes/__init__.py 100.00% <100.00%> (ø)
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:

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